(2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid

C12H13ClO4 — CID 104876369

IUPAC(2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid
SMILESC[C@H](OCC1Cc2cc(Cl)ccc2O1)C(=O)O
InChIInChI=1S/C12H13ClO4/c1-7(12(14)15)16-6-10-5-8-4-9(13)2-3-11(8)17-10/h2-4,7,10H,5-6H2,1H3,(H,14,15)/t7-,10?/m0/s1
InChIKeySCFCIFQMCYHEAS-BYDSUWOYSA-N
MW256.69 g/mol
LogP2.13
Rot. Bonds4

About (2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid

(2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid (PubChem CID 104876369) has the molecular formula C12H13ClO4 and a molecular weight of 256.69 g/mol. Its IUPAC name is (2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid
PubChem CID104876369
Molecular FormulaC12H13ClO4
Molecular Weight256.69 g/mol
Exact Mass256.05
IUPAC Name(2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid
SMILESC[C@H](OCC1Cc2cc(Cl)ccc2O1)C(=O)O
InChIInChI=1S/C12H13ClO4/c1-7(12(14)15)16-6-10-5-8-4-9(13)2-3-11(8)17-10/h2-4,7,10H,5-6H2,1H3,(H,14,15)/t7-,10?/m0/s1
InChIKeySCFCIFQMCYHEAS-BYDSUWOYSA-N
XLogP2.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid
CID 104875531
(2R)-2-(2,3-dihydro-1-benzofuran-2-ylmethoxy)propanoic acid
CID 104875432
3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methoxy]thiophene-2-carboxylic acid
CID 66360551
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methylbutanoic acid
CID 66361012
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-propan-2-ylamino]acetic acid
CID 66362741
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-4-methylpentanoic acid
CID 66359860
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2-methylpropanoic acid
CID 66361597
(2R)-2-amino-3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid
CID 66362521
6-chloro-2-propan-2-yl-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 165482860
[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 40566108
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-ethylamino]-2-methylpropanoic acid
CID 66361404
ethyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]acetate
CID 66362773

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid?
The IUPAC name of (2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid (CID 104876369) is (2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid?
The canonical SMILES for (2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid is C[C@H](OCC1Cc2cc(Cl)ccc2O1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid?
The InChIKey is SCFCIFQMCYHEAS-BYDSUWOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-7(12(14)15)16-6-10-5-8-4-9(13)2-3-11(8)17-10/h2-4,7,10H,5-6H2,1H3,(H,14,15)/t7-,10?/m0/s1.
What are the key properties of (2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid?
(2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid has a molecular weight of 256.69 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid is sourced from PubChem (CID 104876369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).